An in silico approach for screening flavonoids as P-glycoprotein inhibitors based on a Bayesian-regularized neural network

By Wang Yong-Hua   Li Yan   Yang Sheng-Li   Yang Ling  

Journal of Computer-Aided Molecular Design, Vol. 19, Iss. 3, 2005-03 ,pp. : 137-147

Springer Publishing Company

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A Virtual Active Compound Produced from the Negative Image of a Ligand-binding Pocket, and its Application to in-silico Drug Screening

By Fukunishi Yoshifumi   Kubota Satoru   Kanai Chisato   Nakamura Haruki  

Journal of Computer-Aided Molecular Design, Vol. 20, Iss. 4, 2006-04 ,pp. : 237-248

Springer Publishing Company

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Bond-based 2D TOMOCOMD-CARDD approach for drug discovery: aiding decision-making in ‘in silico’ selection of new lead tyrosinase inhibitors

By Marrero-Ponce Yovani   Khan Mahmud   Casañola-Martín Gerardo   Ather Arjumand   Sultankhodzhaev Mukhlis   García-Domenech Ramón   Torrens Francisco   Rotondo Richard  

Journal of Computer-Aided Molecular Design, Vol. 21, Iss. 4, 2007-04 ,pp. : 167-188

Springer Publishing Company

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Design of Ligand Binding to an Engineered Protein Cavity Using Virtual Screening and Thermal Up-shift Evaluation

By Machicado Claudia   López-Llano Jon   Cuesta-López Santiago   Bueno Marta   Sancho Javier  

Journal of Computer-Aided Molecular Design, Vol. 19, Iss. 6, 2005-06 ,pp. : 421-443

Springer Publishing Company

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Protonation-induced stereoisomerism in nicotine: Conformational studies using classical (AMBER) and ab initio (Car–Parrinello) molecular dynamics

By Hammond Philip   Wu Yudong   Harris Rebecca   Minehardt Todd   Car Roberto   Schmitt Jeffrey  

Journal of Computer-Aided Molecular Design, Vol. 19, Iss. 1, 2005-01 ,pp. : 1-15

Springer Publishing Company

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